2-(3-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 860100
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(CC(=O)N)CCC1)C2)C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H23N5O3/c1-10-18-13-8-21(7-12(13)16(24)19(10)2)15(23)11-4-3-5-20(6-11)9-14(17)22/h11H,3-9H2,1-2H3,(H2,17,22)
• InChIKey: WFKGWOCLFYAWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(3-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-{3-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.9355345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3139277
• LogD (pH = 7.4): -2.6470053
• Log P: -2.247674
• 摩尔折射率: 88.9568 cm^3
• 极化性: 33.716858 Å^3
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.29
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 3